5-tert-butyl-1-benzothiophene-2-carbonitrile

C13H13NS — CID 84740110

IUPAC5-tert-butyl-1-benzothiophene-2-carbonitrile
SMILESCC(C)(C)c1ccc2sc(C#N)cc2c1
InChIInChI=1S/C13H13NS/c1-13(2,3)10-4-5-12-9(6-10)7-11(8-14)15-12/h4-7H,1-3H3
InChIKeyZFAVBRXFVSDFNH-UHFFFAOYSA-N
MW215.32 g/mol
LogP4.07
Rot. Bonds

About 5-tert-butyl-1-benzothiophene-2-carbonitrile

5-tert-butyl-1-benzothiophene-2-carbonitrile (PubChem CID 84740110) has the molecular formula C13H13NS and a molecular weight of 215.32 g/mol. Its IUPAC name is 5-tert-butyl-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-1-benzothiophene-2-carbonitrile
PubChem CID84740110
Molecular FormulaC13H13NS
Molecular Weight215.32 g/mol
Exact Mass215.08
IUPAC Name5-tert-butyl-1-benzothiophene-2-carbonitrile
SMILESCC(C)(C)c1ccc2sc(C#N)cc2c1
InChIInChI=1S/C13H13NS/c1-13(2,3)10-4-5-12-9(6-10)7-11(8-14)15-12/h4-7H,1-3H3
InChIKeyZFAVBRXFVSDFNH-UHFFFAOYSA-N
XLogP4.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-benzothiophene-2-carbonitrile?
The IUPAC name of 5-tert-butyl-1-benzothiophene-2-carbonitrile (CID 84740110) is 5-tert-butyl-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 5-tert-butyl-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 5-tert-butyl-1-benzothiophene-2-carbonitrile is CC(C)(C)c1ccc2sc(C#N)cc2c1.
What is the InChIKey of 5-tert-butyl-1-benzothiophene-2-carbonitrile?
The InChIKey is ZFAVBRXFVSDFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NS/c1-13(2,3)10-4-5-12-9(6-10)7-11(8-14)15-12/h4-7H,1-3H3.
What are the key properties of 5-tert-butyl-1-benzothiophene-2-carbonitrile?
5-tert-butyl-1-benzothiophene-2-carbonitrile has a molecular weight of 215.32 g/mol, XLogP of 4.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 84740110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).